Crystallography Open Database

Information card for entry 1550691

Preview

Coordinates	1550691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H68 B11 N O3
Calculated formula	C53 H68 B11 N O3
SMILES	OC(=O)[C]1234[B]567(/C=C/c8ccccc8)[B]891(/C=C/c1ccccc1)[B]1%102(/C=C/c2ccccc2)[B]2%113(/C=C/c3ccccc3)[B]345(/C=C/c4ccccc4)[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671.O=C(C)C.[N+](CC)(CC)(CC)CC
Title of publication	Highly selective palladium-catalyzed one-pot, five-fold B‒H/C‒H cross coupling of monocarboranes with alkenes
Authors of publication	Shen, Yunjun; Zhang, Kang; Liang, Xuewei; Dontha, Rakesh; Duttwyler, Simon
Journal of publication	Chemical Science
Year of publication	2019
a	11.9981 ± 0.0003 Å
b	20.7041 ± 0.0004 Å
c	21.3976 ± 0.0004 Å
α	90°
β	92.91 ± 0.001°
γ	90°
Cell volume	5308.52 ± 0.19 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1609
Residual factor for significantly intense reflections	0.0991
Weighted residual factors for significantly intense reflections	0.2591
Weighted residual factors for all reflections included in the refinement	0.3133
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213941 (current)	2019-03-05	cif/ Adding structures of 1550689, 1550690, 1550691 via cif-deposit CGI script.	1550691.cif